USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 97 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN :FLIP amide:sc= -6.38! C(o=-9.8!,f=-6.4!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 8.955 1.045 6.351 1.00 0.00 N ATOM 60 CA LEU A 5 8.843 1.815 5.089 1.00 0.00 C ATOM 61 C LEU A 5 10.236 2.313 4.695 1.00 0.00 C ATOM 62 O LEU A 5 10.534 2.513 3.534 1.00 0.00 O ATOM 63 CB LEU A 5 7.893 3.003 5.331 1.00 0.00 C ATOM 64 CG LEU A 5 8.142 4.111 4.308 1.00 0.00 C ATOM 65 CD1 LEU A 5 7.838 3.598 2.897 1.00 0.00 C ATOM 66 CD2 LEU A 5 7.227 5.297 4.621 1.00 0.00 C ATOM 0 HA LEU A 5 8.448 1.196 4.284 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.858 2.667 5.266 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.039 3.392 6.339 1.00 0.00 H new ATOM 0 HG LEU A 5 9.186 4.421 4.359 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.018 4.394 2.174 1.00 0.00 H new ATOM 0 HD12 LEU A 5 8.484 2.750 2.671 1.00 0.00 H new ATOM 0 HD13 LEU A 5 6.795 3.285 2.840 1.00 0.00 H new ATOM 0 HD21 LEU A 5 7.400 6.091 3.895 1.00 0.00 H new ATOM 0 HD22 LEU A 5 6.186 4.977 4.569 1.00 0.00 H new ATOM 0 HD23 LEU A 5 7.443 5.668 5.623 1.00 0.00 H new ATOM 78 N ALA A 6 11.096 2.508 5.657 1.00 0.00 N ATOM 79 CA ALA A 6 12.475 2.989 5.337 1.00 0.00 C ATOM 80 C ALA A 6 13.327 1.812 4.859 1.00 0.00 C ATOM 81 O ALA A 6 14.138 1.945 3.965 1.00 0.00 O ATOM 82 CB ALA A 6 13.124 3.616 6.579 1.00 0.00 C ATOM 0 H ALA A 6 10.907 2.356 6.648 1.00 0.00 H new ATOM 0 HA ALA A 6 12.412 3.743 4.552 1.00 0.00 H new ATOM 0 HB1 ALA A 6 14.127 3.961 6.330 1.00 0.00 H new ATOM 0 HB2 ALA A 6 12.523 4.460 6.917 1.00 0.00 H new ATOM 0 HB3 ALA A 6 13.183 2.872 7.373 1.00 0.00 H new ATOM 105 N LYS A 8 12.363 -0.651 3.188 1.00 0.00 N ATOM 106 CA LYS A 8 11.961 -1.027 1.806 1.00 0.00 C ATOM 107 C LYS A 8 12.533 -0.010 0.812 1.00 0.00 C ATOM 108 O LYS A 8 12.903 -0.354 -0.291 1.00 0.00 O ATOM 109 CB LYS A 8 10.431 -1.075 1.700 1.00 0.00 C ATOM 110 CG LYS A 8 9.913 -2.328 2.409 1.00 0.00 C ATOM 111 CD LYS A 8 8.406 -2.465 2.178 1.00 0.00 C ATOM 112 CE LYS A 8 7.874 -3.655 2.980 1.00 0.00 C ATOM 113 NZ LYS A 8 6.404 -3.781 2.768 1.00 0.00 N1+ ATOM 0 HA LYS A 8 12.356 -2.015 1.570 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.996 -0.183 2.150 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.128 -1.084 0.653 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.430 -3.211 2.033 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.123 -2.267 3.477 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.896 -1.551 2.482 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.201 -2.607 1.117 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.377 -4.571 2.669 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.089 -3.518 4.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.043 -4.590 3.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.932 -2.911 3.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.211 -3.931 1.757 1.00 0.00 H new ATOM 127 N ALA A 9 12.630 1.239 1.196 1.00 0.00 N ATOM 128 CA ALA A 9 13.196 2.258 0.267 1.00 0.00 C ATOM 129 C ALA A 9 14.713 2.301 0.438 1.00 0.00 C ATOM 130 O ALA A 9 15.447 2.567 -0.494 1.00 0.00 O ATOM 131 CB ALA A 9 12.606 3.631 0.595 1.00 0.00 C ATOM 0 H ALA A 9 12.343 1.593 2.108 1.00 0.00 H new ATOM 0 HA ALA A 9 12.949 1.996 -0.762 1.00 0.00 H new ATOM 0 HB1 ALA A 9 13.020 4.376 -0.084 1.00 0.00 H new ATOM 0 HB2 ALA A 9 11.522 3.598 0.481 1.00 0.00 H new ATOM 0 HB3 ALA A 9 12.855 3.898 1.622 1.00 0.00 H new ATOM 137 N ALA A 10 15.190 2.037 1.623 1.00 0.00 N ATOM 138 CA ALA A 10 16.660 2.057 1.854 1.00 0.00 C ATOM 139 C ALA A 10 17.298 0.875 1.121 1.00 0.00 C ATOM 140 O ALA A 10 18.464 0.899 0.772 1.00 0.00 O ATOM 141 CB ALA A 10 16.946 1.948 3.352 1.00 0.00 C ATOM 0 H ALA A 10 14.625 1.808 2.441 1.00 0.00 H new ATOM 0 HA ALA A 10 17.078 2.991 1.478 1.00 0.00 H new ATOM 0 HB1 ALA A 10 18.023 1.963 3.519 1.00 0.00 H new ATOM 0 HB2 ALA A 10 16.487 2.789 3.872 1.00 0.00 H new ATOM 0 HB3 ALA A 10 16.532 1.015 3.734 1.00 0.00 H new ATOM 164 N PHE A 12 15.848 -0.726 -1.854 1.00 0.00 N ATOM 165 CA PHE A 12 15.745 -0.436 -3.320 1.00 0.00 C ATOM 166 C PHE A 12 16.921 0.470 -3.685 1.00 0.00 C ATOM 167 O PHE A 12 17.432 0.431 -4.788 1.00 0.00 O ATOM 168 CB PHE A 12 14.407 0.264 -3.653 1.00 0.00 C ATOM 169 CG PHE A 12 13.256 -0.455 -2.948 1.00 0.00 C ATOM 170 CD1 PHE A 12 13.308 -1.845 -2.719 1.00 0.00 C ATOM 171 CD2 PHE A 12 12.124 0.267 -2.529 1.00 0.00 C ATOM 172 CE1 PHE A 12 12.243 -2.494 -2.084 1.00 0.00 C ATOM 173 CE2 PHE A 12 11.063 -0.391 -1.892 1.00 0.00 C ATOM 174 CZ PHE A 12 11.122 -1.769 -1.671 1.00 0.00 C ATOM 0 HA PHE A 12 15.775 -1.364 -3.891 1.00 0.00 H new ATOM 0 HB2 PHE A 12 14.444 1.307 -3.338 1.00 0.00 H new ATOM 0 HB3 PHE A 12 14.243 0.262 -4.731 1.00 0.00 H new ATOM 0 HD1 PHE A 12 14.172 -2.411 -3.034 1.00 0.00 H new ATOM 0 HD2 PHE A 12 12.072 1.332 -2.699 1.00 0.00 H new ATOM 0 HE1 PHE A 12 12.288 -3.559 -1.912 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.197 0.169 -1.571 1.00 0.00 H new ATOM 0 HZ PHE A 12 10.302 -2.274 -1.181 1.00 0.00 H new ATOM 184 N ALA A 13 17.371 1.270 -2.753 1.00 0.00 N ATOM 185 CA ALA A 13 18.540 2.161 -3.038 1.00 0.00 C ATOM 186 C ALA A 13 19.787 1.293 -3.251 1.00 0.00 C ATOM 187 O ALA A 13 20.438 1.368 -4.274 1.00 0.00 O ATOM 188 CB ALA A 13 18.784 3.126 -1.869 1.00 0.00 C ATOM 0 H ALA A 13 16.984 1.346 -1.812 1.00 0.00 H new ATOM 0 HA ALA A 13 18.330 2.747 -3.933 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.638 3.764 -2.096 1.00 0.00 H new ATOM 0 HB2 ALA A 13 17.899 3.744 -1.717 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.989 2.556 -0.963 1.00 0.00 H new ATOM 194 N ARG A 14 20.127 0.466 -2.292 1.00 0.00 N ATOM 195 CA ARG A 14 21.327 -0.403 -2.444 1.00 0.00 C ATOM 196 C ARG A 14 21.336 -1.047 -3.836 1.00 0.00 C ATOM 197 O ARG A 14 22.379 -1.242 -4.425 1.00 0.00 O ATOM 198 CB ARG A 14 21.281 -1.504 -1.380 1.00 0.00 C ATOM 199 CG ARG A 14 21.131 -0.877 0.010 1.00 0.00 C ATOM 200 CD ARG A 14 22.435 -0.183 0.410 1.00 0.00 C ATOM 201 NE ARG A 14 22.346 0.259 1.830 1.00 0.00 N ATOM 202 CZ ARG A 14 21.375 1.044 2.211 1.00 0.00 C ATOM 203 NH1 ARG A 14 20.778 0.836 3.352 1.00 0.00 N1+ ATOM 204 NH2 ARG A 14 21.003 2.037 1.451 1.00 0.00 N ATOM 0 H ARG A 14 19.623 0.358 -1.412 1.00 0.00 H new ATOM 0 HA ARG A 14 22.227 0.199 -2.324 1.00 0.00 H new ATOM 0 HB2 ARG A 14 20.447 -2.178 -1.577 1.00 0.00 H new ATOM 0 HB3 ARG A 14 22.191 -2.102 -1.423 1.00 0.00 H new ATOM 0 HG2 ARG A 14 20.312 -0.158 0.008 1.00 0.00 H new ATOM 0 HG3 ARG A 14 20.879 -1.646 0.740 1.00 0.00 H new ATOM 0 HD2 ARG A 14 23.276 -0.864 0.282 1.00 0.00 H new ATOM 0 HD3 ARG A 14 22.617 0.674 -0.238 1.00 0.00 H new ATOM 0 HE ARG A 14 23.044 -0.052 2.505 1.00 0.00 H new ATOM 0 HH11 ARG A 14 21.070 0.060 3.946 1.00 0.00 H new ATOM 0 HH12 ARG A 14 20.019 1.449 3.650 1.00 0.00 H new ATOM 0 HH21 ARG A 14 21.471 2.200 0.559 1.00 0.00 H new ATOM 0 HH22 ARG A 14 20.244 2.650 1.748 1.00 0.00 H new ATOM 235 N LEU A 16 19.103 -0.074 -6.750 1.00 0.00 N ATOM 236 CA LEU A 16 18.990 1.010 -7.769 1.00 0.00 C ATOM 237 C LEU A 16 20.343 1.709 -7.928 1.00 0.00 C ATOM 238 O LEU A 16 20.672 2.212 -8.984 1.00 0.00 O ATOM 239 CB LEU A 16 17.941 2.030 -7.317 1.00 0.00 C ATOM 240 CG LEU A 16 16.572 1.660 -7.894 1.00 0.00 C ATOM 241 CD1 LEU A 16 16.636 1.695 -9.422 1.00 0.00 C ATOM 242 CD2 LEU A 16 16.182 0.254 -7.433 1.00 0.00 C ATOM 0 HA LEU A 16 18.690 0.578 -8.724 1.00 0.00 H new ATOM 0 HB2 LEU A 16 17.892 2.056 -6.228 1.00 0.00 H new ATOM 0 HB3 LEU A 16 18.227 3.029 -7.647 1.00 0.00 H new ATOM 0 HG LEU A 16 15.828 2.375 -7.544 1.00 0.00 H new ATOM 0 HD11 LEU A 16 15.661 1.432 -9.833 1.00 0.00 H new ATOM 0 HD12 LEU A 16 16.910 2.697 -9.752 1.00 0.00 H new ATOM 0 HD13 LEU A 16 17.382 0.981 -9.771 1.00 0.00 H new ATOM 0 HD21 LEU A 16 15.207 -0.007 -7.845 1.00 0.00 H new ATOM 0 HD22 LEU A 16 16.926 -0.462 -7.781 1.00 0.00 H new ATOM 0 HD23 LEU A 16 16.134 0.228 -6.344 1.00 0.00 H new ATOM 254 N ALA A 17 21.131 1.745 -6.888 1.00 0.00 N ATOM 255 CA ALA A 17 22.459 2.414 -6.983 1.00 0.00 C ATOM 256 C ALA A 17 23.423 1.523 -7.770 1.00 0.00 C ATOM 257 O ALA A 17 24.268 1.999 -8.503 1.00 0.00 O ATOM 258 CB ALA A 17 23.014 2.647 -5.576 1.00 0.00 C ATOM 0 H ALA A 17 20.913 1.340 -5.978 1.00 0.00 H new ATOM 0 HA ALA A 17 22.349 3.371 -7.493 1.00 0.00 H new ATOM 0 HB1 ALA A 17 23.986 3.136 -5.645 1.00 0.00 H new ATOM 0 HB2 ALA A 17 22.327 3.280 -5.014 1.00 0.00 H new ATOM 0 HB3 ALA A 17 23.125 1.690 -5.066 1.00 0.00 H new ATOM 264 N ASN A 18 23.300 0.232 -7.626 1.00 0.00 N ATOM 265 CA ASN A 18 24.212 -0.693 -8.371 1.00 0.00 C ATOM 266 C ASN A 18 23.760 -0.786 -9.828 1.00 0.00 C ATOM 267 O ASN A 18 24.263 -1.582 -10.594 1.00 0.00 O ATOM 268 CB ASN A 18 24.176 -2.089 -7.737 1.00 0.00 C ATOM 269 CG ASN A 18 23.982 -1.955 -6.227 1.00 0.00 C ATOM 270 OD1 ASN A 18 24.211 -0.805 -5.655 1.00 0.00 O flip ATOM 271 ND2 ASN A 18 23.626 -2.907 -5.560 1.00 0.00 N flip ATOM 0 H ASN A 18 22.611 -0.225 -7.028 1.00 0.00 H new ATOM 0 HA ASN A 18 25.230 -0.306 -8.324 1.00 0.00 H new ATOM 0 HB2 ASN A 18 23.365 -2.676 -8.168 1.00 0.00 H new ATOM 0 HB3 ASN A 18 25.103 -2.621 -7.950 1.00 0.00 H new ATOM 0 HD21 ASN A 18 23.447 -3.806 -6.008 1.00 0.00 H new ATOM 0 HD22 ASN A 18 23.506 -2.807 -4.552 1.00 0.00 H new ATOM 278 N TYR A 19 22.812 0.022 -10.217 1.00 0.00 N ATOM 279 CA TYR A 19 22.328 -0.019 -11.620 1.00 0.00 C ATOM 280 C TYR A 19 23.178 0.918 -12.481 1.00 0.00 C ATOM 281 O TYR A 19 23.002 0.993 -13.681 1.00 0.00 O ATOM 282 CB TYR A 19 20.872 0.437 -11.656 1.00 0.00 C ATOM 283 CG TYR A 19 20.518 0.875 -13.053 1.00 0.00 C ATOM 284 CD1 TYR A 19 20.553 -0.048 -14.103 1.00 0.00 C ATOM 285 CD2 TYR A 19 20.158 2.204 -13.298 1.00 0.00 C ATOM 286 CE1 TYR A 19 20.224 0.358 -15.401 1.00 0.00 C ATOM 287 CE2 TYR A 19 19.829 2.612 -14.596 1.00 0.00 C ATOM 288 CZ TYR A 19 19.862 1.688 -15.649 1.00 0.00 C ATOM 289 OH TYR A 19 19.538 2.088 -16.929 1.00 0.00 O ATOM 0 H TYR A 19 22.353 0.709 -9.620 1.00 0.00 H new ATOM 0 HA TYR A 19 22.407 -1.035 -12.008 1.00 0.00 H new ATOM 0 HB2 TYR A 19 20.217 -0.376 -11.341 1.00 0.00 H new ATOM 0 HB3 TYR A 19 20.720 1.259 -10.956 1.00 0.00 H new ATOM 0 HD1 TYR A 19 20.834 -1.073 -13.912 1.00 0.00 H new ATOM 0 HD2 TYR A 19 20.134 2.915 -12.486 1.00 0.00 H new ATOM 0 HE1 TYR A 19 20.249 -0.355 -16.212 1.00 0.00 H new ATOM 0 HE2 TYR A 19 19.550 3.638 -14.786 1.00 0.00 H new ATOM 0 HH TYR A 19 19.310 3.041 -16.926 1.00 0.00 H new